Composites Science and Technology 63 (2003) 1507–1515

www.elsevier.com/locate/compscitech

Simulation of elastic properties of single-walled carbon nanotubes

Y. Jin, F.G. Yuan*
Department of Mechanical and Aerospace Engineering, North Carolina State University, Box 7910,Raleigh, NC 27695-7921, USA

Received 4 September 2002; received in revised form 20 December 2002; accepted 15 January 2003

Abstract
In this paper, selected effective elastic moduli of single-walled carbon nanotubes are simulated numerically. This effective
macroscopic behavior is studied using molecular dynamics (MD) simulations in which the dynamic response and mutual force
interaction among atoms of the nanostructures are obtained when subjected to small-strain deformation. Both force and energy
approaches that link the behavior at the atomic and macroscopic scales of the nanotubes are used to predict the elastic moduli
under different deformation modes. A comparison of the elastic constants obtained from MD simulation with available experi-
mental data is made.
# 2003 Elsevier Ltd. All rights reserved.
Keywords: A. Nanostructures; C. Elastic properties; Single-walled carbon nanotubes

1. Introduction anchored tubes. The nanotubes with the smallest inner

Carbon nanotubes (CNTs) were first reported by
Iijima [1] in 1991. Since then, research on CNTs has
been attracting much attention to explore their unusual
electronic and material properties [2–10]. Both experi-
mental and theoretical studies indicated that CNTS are
material with extraordinary high stiffness and axial
strength [11–19]. Due to their large aspect ratios and
small diameters, CNTs have emerged as potentially
attractive materials as reinforcing elements in light-
weight and high strength structural composites.
Studies of the mechanical behavior of CNTs have
focused mainly on the adoption of different empirical
potentials and continuum models using elasticity the-
ory. In experimented approaches, the force–displace-
ment response of a nanotube is measured and the axial
Young’s modulus is obtained by comparison to an
equivalent elastic beam. Treacy et al. [11] showed an
average value 1.8 TPa (with large scatter) for the axial
Young’s modulus from the direct measurements with a
transmission electron microscope of a variety of multi-
walled nanotubes (MWNTs) of different inner and
outer diameters using the thermal vibration analysis of
* Corresponding author. Tel.: +1-919-515-5947; fax: +1-919-515-
5934.
E-mail address: yuan@eos.ncsu.edu (F.G. Yuan).
0266-3538/03/$ - see front matter # 2003 Elsevier Ltd. All rights reserved.
doi:10.1016/S0266-3538(03)00074-5
diameter were considerably stiffer, with a Young’s
modulus of 3.70 TPa. Lourie and Wagner [12] obtained
the axial Young’s modulus for a series of temperatures
by micro-Raman spectroscopy from measurements of
cooling-induced compressive deformation of nanotubes
embedded in an epoxy matrix. At 81 K, the experi-
mental results gave 3 TPa for single-walled nanotubes
(SWNTs) with an average radius of 0.7 nm, and 2.4 TPa
for MWNTs with an average radius of 5–10 nm. Wong
et al. [13] used an atomic force microscope (AFM) to
measure force–displacement relations for anchored
MWNTs on a substrate. From a comparison to elastic
beam theory, the Young’s modulus can be extracted. An
average of 1.28
0.5 TPa with little dependence of
nanotube diameter was reported.
In most of theoretical studies using MD simulations
for predicting elastic properties of nanotubes, Sinnott et
al. [14] estimated the axial Young’s modulus for carbon
fibers composed of SWNTs aligned in the direction of
tubular axis. The result showed that fibers, which were
composed of smaller radius carbon nanotubes with a
packing ratio of 0.9, had a modulus of approximately
1.25–1.40 TPa. Yakobson et al. [15] used a many-body
interatomic potential (Tersoff–Brenner potential) with a
continuum shell model and obtained the axial SWNT
modulus that ranged from 1.4 to 5.5 TPa. Note that the
paper used the value 0.066 nm as the tube wall thickness
1508 Y. Jin, F.G. Yuan / Composites Science and Technology 63 (2003) 1507–1515
while most other references use 0.34 nm instead. Lu [16]
used an empirical force–constant model to determine
several elastic moduli of single- and multi-walled nano-
tubes and obtained the Young’s modulus of about 1
TPa and the rotational shear modulus of about 0.5 TPa.
The analysis showed that the elastic properties were
insensitive to the radius, helicity, and the number of
walls. However, Yao and Lordi [17] used MD simula-
tions and found that changes in structure such as radius
and helicity of the SMNTs could affect the Young’s
modulus because their results showed that the torsional
potential energy, which is the dominant component of
total potential energy, increased as the quadratic func-
tion of the decreasing tube radius. Hernandez et al. [18]
adopted a tight-binding method to obtain average
values of Young’s modulus and Poisson’s ratio of
SWNTs with different chiral vectors, which were found
to be 1.24 TPa and 0.262, respectively. Cornwell and
Wille [19] reported a relatively low modulus of 1.0 TPa
for open-ended, free-standing SWNTs by using quen-
ched molecular dynamics simulations based on the
Tersoff–Brenner potential. Recently Zhou et al. [20]
claimed that both Young’s modulus and the wall thickness
were independent of the radius and the helicity of SWNTs.
They applied the strain energy of SWNTs directly from
electronic band structure without introducing empirical
potentials and continuum elasticity theory to describe
the mechanical properties of SWNTs. The estimated
value for the axial modulus was reported as 5.0 TPa,
which is 5 times larger than the value of MWNTs.
In spite of the variety of theoretical studies on the
macroscopic elastic behavior of CNTs, there still remain
controversial issues regarding the effect of geometric
structure of CNTs on elastic moduli, as evidenced by
the wide scatter among the elastic moduli reported in
the literature. The objective of this paper is to reexamine
the elastic behavior of CNTs in detail using two differ-
ent approaches. The organization of this paper is as
follows. In the next section, the morphological structure
of carbon nanotubes will be briefly discussed. Section 3
provides the force fields and total potential energy that
are related to the interatomic potentials for MD simu-
lations. In addition, the bonding and nonbonding terms
in the total potential energy are described. In Section 4,
several elastic moduli are determined by applying dif-
ferent small-strain deformation modes. The elastic
moduli are predicted using energy and force approa-
ches. Numerical results and a summary are given in
Sections 5 and 6.
2. Structure of carbon nanotube
Single-walled nanotubes are formed by folding a gra-
phene sheet to form a hollow cylinder which is com-
posed of hexagonal carbon ring units, which are also
referred to as graphene units. The fundamental carbon
nanotube structure can be classified into three cate-
gories: armchair, zigzag, and chiral, in terms of their
helicity [21]. Fig. 1 shows a segment of a single graphite
plane that can be transformed into a carbon nanotube
by rolling it up into a cylinder. To describe this struc-
ture, a chiral vector is defined as OA=na1+ma2, where
a1 and a2 are unit vectors for the honeycomb lattice of
the graphene sheet, n and m are two integers, along with
a chiral angle
which is the angle of the chiral vector
with respect to the x direction shown in Fig. 1. This
chiral vector, OA, will be denoted as (n, m) which will
also specify the structure of the carbon nanotube. Vec-
tor OB is perpendicular to the vector OA. To construct
a CNT, we cut off the quadrangles OAB0 B and roll it
into a cylinder with OB and AB0 overlapping each other.
The relationship between the integers (n, m) and the
nanotube radius, r, and chiral angle,
is given by
pffiffiffi  1=2
r ¼ 3acc m2 þ mm þ n2 =2 ð1Þ
hpffiffiffi i

¼ tan1 3m=ðm þ 2nÞ ð2Þ
where acc is the length of the C–C bond.
3. Force fields and total potential energy
Non-stochastic MD simulation methods are determi-
nistic [22] and based on Newton’s second law, F=ma,
where F is the force exerted on an atom, m is the mass, a
is its acceleration. From knowledge of the force on each
atom, the acceleration of each atom in the system can be
determined. Numerical integration of the equations of
motion yields a trajectory that describes the positions,
velocities, and accelerations of the atoms as they vary
with time. From this trajectory, the average values of
Fig. 1. The graphite plane of nanotube surface coordinates.
 Y. Jin, F.G. Yuan / Composites Science and Technology 63 (2003) 1507–1515 1509

properties can be estimated. Mutual atomic interactions effective elastic moduli determination using the force
are described by force potentials associated with bond- approach can be calculated directly from the virial
ing and nonbonding phenomena. The interatomic theorem method [25–29] in which gives the expression of
potential energy is the sum of bonding energy and non- the stress tensor in a macroscopic system as the function
bonding energy, U=Ubonding+Unonbonding. For carbon of atom coordinates and interatomic forces. The
nanotubes, the nonbonding term is mainly the energy of method provides a continuum measure of the internal
van-der-Waals force, which normally has a weak influ- mechanical interactions between atoms. The equiva-
ence on the overall mechanical behavior among the lence between the force approach and the virial theorem
atomic interactions of the carbon microstructure. The method has been proved by Theodorou and Suter [25].
van-der-Waals force is most often modeled using the Meanwhile, the energy approach, which uses the second
Lennard–Jones 6-12 potential function [23]. derivative of potential energy with respect to strain
! under each deformation mode, is also performed to
X Aij Cij
Uvan-der-Waals ¼  6 ð3Þ obtain the elastic moduli. Eqs. (6) and (7) define the
nonbonded pairs
r12
ij rij calculation of elastic moduli based on force approach
and energy approach, respectively:
where A and C are the atom-type dependent constants. 1  
rij=|rij|=|rirj| is the distance between two atoms, i and  ¼  F r ð6Þ
2V0 ij ij
j, and ri and rj are the position vectors of ith and jth
atom. 1 @2 U
The dominant part of the total potential energy, the Cijkl ¼ ð7Þ
V0 @"ij @"kl
bonding energy, is a sum of three different interactions
among atoms: bond stretching, bond bending, and bond
torsion. In Eqs. (6) and (7), the repeated subscripts indicate
Ubonded ¼ Ubond-stretch þ Uangle-bend þ Utorsion ð4Þ the sum of all atoms,   is the average atomic-level
stress tensor in the Cartesian coordinates, Fij is the
where the commonly used potential energy functions are interatomic forces including bonding and nonbonding
given by forces between two atoms i and j, "ij is the strain tensor,
X  2 Cijkl is the fourth-order tensor of elastic constants. V0 is
Ubond-stretch ¼ Ks rij  r0 the initial volume of the carbon nanotube, which for a
1;2 pairs
hollow cylinder is given by V0=2rhL, where L is the
X length, r is the radius, and h is the assumed tube wall
Uangle-bend ¼ K
ð

0 Þ 2
angles
thickness.
X
Utorsion ¼ K ð1  cosðn þ 0 ÞÞ ð5Þ
1;4 pairs 4. Elastic moduli

In the above equations, r0 is the equilibrium distance The potential energy expression used in the energy
of the bond in this bond type, Ks is the spring constant approach under small strain deformation is given by:
of bond stretching, K
is the force constant of bending, 1
yo is the rest angle for this bond, Ko is the force constant U ¼ U0 þ V0 Cijkl "ij "kl ð8Þ
2
of torsion, 0 is the ideal phase for this bond type, and n
is the periodicity (integer) of the bond. These coeffi- where U is the total potential energy at equilibrium, and
cients are determined as approximations to the detailed U0 is the initial potential energy at equilibrium before
quantum interaction of electron wave functions under- deformation is applied.
lying the interaction of different carbon atoms. A The general elastic characteristics of the carbon
numerical program is developed to calculate the mutual nanotubes will now be discussed. Because of the hex-
interaction forces determined by the gradient of the agonal symmetry properties in the cylindrical surface of
total potential energy of a single-walled nanotube, nanotube, the nanotube exhibits transverse isotropy in
F=rU. Applying Newton’s Second Law, the Verlet the
–z plane, which is defined by five independent
algorithm [24] is used to carry out the integration at elastic constants in the stress–strain relationships:
specified time steps to obtain atom trajectories. 8 9 2 38 9
< rr = C11 C13 C13 < "rr =
In this paper, both a force and energy approach is
 ¼ 4 C13 C33 C23 5 "

ð9Þ
adopted to predict the macroscopic elastic moduli. In :

; : ;
zz C13 C23 C33 "zz
the force approach, the elastic moduli are calculated by
directly computing the average mechanical forces
developed between carbon atoms in the nanotube. The 
z ¼ G
z 
z ;  rz ¼ Grz  rz ;  r
¼ Grz  r
ð10Þ
1510 Y. Jin, F.G. Yuan / Composites Science and Technology 63 (2003) 1507–1515

Ez
where G
z ¼ 2ð1þv "zz ð17Þ

z Þ v
z ¼ 
Eq. (9) can be expressed in terms of engineering con- "0


stants as
(3) Calculation of the Rotational Shear Modulus G
z
8 9 The required displacement mode in this case is
> 1 vzr vzr
>
>   > > 0
u
¼ 
zz which is applied to all atoms. The
8 9 >
>
> Er Ez Ez >>
>
> 8 9
< "rr = >
<v >  resulting strain and stresses are then given by:
zr 1 v
z =< rr =
" ¼   ð11Þ 0

z ¼ 
z ; any other "ij ¼ 0
:

; > > Ez Ez Ez >> :

;
"zz >
> >
> zz
>
> 1 > > ð18Þ
: vzr
> v
z >
; 
z 6¼ 0; any other ij ¼ 0
Ez Ez Ez
Then the rotational shear modulus G
z can then
be calculated by:
In the following, several elastic moduli are determined 
z
under small strain deformation by applying deforma- G
z ¼ 0 Force approach

z
tion modes [27,28]:
ð19Þ
1 @2 U
(1) Calculation of E2 and vz
G
z ¼ 02
Energy approach
V0 @
z
To calculate the axial Young’s modulus, Ez, and
the Poisson’s ratio, vz
the atoms are displaced by (4) Calculation of C23 and C33
uz="0zzz. The average strain and stresses are: Here the carbon atoms are under deformation
uz ¼ "0zz z and lateral displacements are con-
"zz ¼ "0zz ; strained. The average strain state imposed is:
ð12Þ "zz ¼ "0zz ; any other "ij ¼ 0 ð20Þ
zz 6¼ 0; any other ij ¼ 0

Through MD simulation, the longitudinal elastic Based on the relationship of stress and strain, C23
modulus, Ez, can be calculated by a force and and C33 are given by:
energy approach using the following relationships: 

9
C23 ¼ 0 >
zz "zz >
=
Ez ¼ 0 Force approach Force approach
"zz zz >
C33 ¼ 0 >
;
ð13Þ "zz
1 @2 U
Ez ¼ Energy approach ð21Þ
V0 @"0zz2 1 @2 U
C33 ¼ Energy approach
V0 @"0zz2
The Poisson’s ratio is obtained as:
"

Although C13 can be calculated using a force
vz
¼  0 ð14Þ approach, this modulus is small, on the order of 1
"zz
GPa, which is within the numerical error bounds
(2) Calculation of E
and v
z of the present analysis. Therefore, the determi-
If a radial displacement ur ¼ "0

r is applied to nation of C13 is not attempted.
every atom of the nanotube, then we obtain only
a hoop stress and can calculate a pure hoop stress Note that, in the energy approach, the initial potential
in which: energy, U0, is obtained from the MD simulation by
minimizing the energy of the nanotube without any
"

¼ "0


externally applied strain state. For each deformation
ð15Þ mode, three constant strain values, 0.0005, 0.001, and


6¼ 0; any other ij ¼ 0
0.0015 are applied to calculate the total potential ener-
Hence, E
and v
z are given by: gies. A least-squares fit for the four potential energies is
used to obtain the elastic moduli.


In the force approach, only an applied strain value of
E
¼ Force approach
"0

0.001 for each deformation mode is used to calculate the
ð16Þ elastic moduli. Note that the stresses calculated from
1 @2 U
E
¼ Energy approach Eq. (6) need to be transformed into polar coordinates
V0 @"0

2
for calculating some of the elastic moduli.
 Y. Jin, F.G. Yuan / Composites Science and Technology 63 (2003) 1507–1515
Fig. 2. A schematic for single-walled carbon nanotube with an arm-
chair (n, n) configuration.
5. Numerical results
Fig. 2 shows a schematic of a single-walled nanotube
with armchair helicity (n, n). In the present analysis,
focus is placed on the elastic moduli of armchair nano-
tubes ranging from n=6–20. The various geometric
dimensions of the nanotubes are listed in Table 1. The
aspect ratio of the nanotubes, which is the length-to-
radius ratio, is set to be greater than 10 to ensure that
edge effects can be neglected. A key issue here is that the
wall thickness of the nanotubes needs to be specified in
the continuum sense before predicting the values of
elastic moduli for the single-walled carbon nanotubes.
For multi-walled nanotubes, the distance between any
two walls is close to that of the interlayer separation
distance in graphite, which is 0.34 nm. This interlayer
separation distance is used as the effective wall thickness
of SWNTs [16, 18]. The initial atoms velocities, vi, are
chosen randomly from a Maxwell–Boltzmann distribu-
tion at a given temperature which gives the probability
that an atom v has a velocity vi in the a direction given
by
 1=2 " 2
# tion to the total potential energy, the energy is virtually
  mi 1 mi vi
p vi ¼ exp  ð22Þ
2kB T 2 kB T
where kB is the Boltzmann constant.
Table 1
Geometry properties of single-walled nanotubes from n=6–20
(n, n) Number Radius
of atoms (nm)
1511
The temperature is related to the atom velocities by
the relation
 
N  
1 X pi
T¼ ð23Þ
3N i¼1 2mi
In the present model, a temperature of 20  C is applied
and the various atomic parameters used in the MD
simulations are listed in Table 2 [29].
An MD simulation was performed to obtain a mini-
mum energy state of the nanotube without any applied
deformation. The simulation was run for approximately
5 ps with a time step of 1 fs after which the energy
attained a constant minimum value. Then different
types of deformation modes discussed in Section 4 were
applied to the nanotube by scaling atomic positions
with applying boundary conditions along the appro-
priate coordinates. The nanotube reaches an equili-
brium state over approximately 5 ps. After the
equilibrium a 5 ps equilibrium period is carried out. By
integrating molecular dynamic equations, the stresses
and total potential energy are calculated from the aver-
aged results from this equilibrium period. Then the
value of elastic moduli can be obtained using force and
energy approach through Eqs. (6) and (7), respectively.
Fig. 3 examines the partition of bonding energies for
the nanotube with n=12 under four strain values "0zz.
Note that the nonbonding energy due to van-der-Waals
force is several orders of magnitude smaller than those
related to the bonding energies. From the figure
although the torsional energy has a dominant contribu-
constant. Thus there is little influence of the torsional
energy in predicting the modulus Ez because the con-
tribution of the constant energy value is eliminated
through differentiation. In Fig. 4, the values of Ez and
Table 2
Material properties of single-walled tubes used in the MD simulations
[29]
Length Constants
(nm)
mi=19.91027 kg
(6, 6) 456 0.407 4.427
(7, 7) 616 0.475 5.165 acc=0.142 nm
(8, 8) 800 0.543 5.903 Ks=700 (Kcal/mol)/Å2
(9, 9) 1008 0.611 6.641 K
=100 Kca/mol
(10, 10) 1240 0.678 7.379 K=0.05 Kcal/mol
(11,11) 1496 0.746 8.116
(12, 12) 1776 0.814 8.854 A=1.051019 (Å12 Kcal/mol)
(13, 13) 2080 0.882 9.592 C=6.73109 (Å12 Kcal/mol)
(14, 14) 2408 0.950 10.330
(15, 15) 2760 1.018 11.068 r0 =0.142 nm
(16, 16) 3136 1.085 11.806
0=120
(17, 17) 3536 1.153 12.544 0=180
(18, 18) 3960 1.221 13.281 n=2
(19, 19) 4408 1.289 14.019
(20, 20) 4880 1.357 14.757 kB =1.9872103 Kcal/(mol K)
1512 Y. Jin, F.G. Yuan / Composites Science and Technology 63 (2003) 1507–1515
E
obtained for different armchair single-wailed carbon
nanotubes with radii ranging from 0.407 to 1.357 nm
are plotted using the energy and force approaches. It is
clearly shown that Ez and E
have little dependence on
the nanotube radius in both the energy and force
Fig. 3. Partition of bonding potential energies of a single-walled
nanotube (n=12) under different strains "0zz .
Fig. 4. Ez and E
distribution versus radius of armchair single-walled
carbon nanotube. (n, n) is the chiral vector: (a) Energy approach;
(b) Force approach.
approaches. The prediction of Ez, however, does show a
slight increase in magnitude as the value of n increases.
The prediction for Ez and E
differ only slightly using
the energy and force approach for all the nanotubes
studied. This suggests that the carbon nanotube is
essentially isotropic in the plane of cylindrical surface.
In Fig. 4(a), difference in the average values of Ez and
E
based on the energy approach is about 0.9%, where
the average value of Ez is predicted as 1.347 TPa and the
average value of E
is 1.353 TPa. In Fig. 4(b), difference
between the average values of Ez and E
based on the
force approach is around 0.36%, where the average
value of Ez is 1.236 TPa and E
is 1.242 TPa. These data
confirm that Ez and E
exhibit a little dependence on the
radii of the armchair nanotubes studied using both the
energy and force approaches. The values for the pre-
dicted Ez and E
moduli may be summarized as:

1:350
0:012 TPa Force approach
Ez ¼E
¼ ð24Þ
1:238
0:006 TPa Energy approach
Fig. 5. Poisson’s ratios 
z and z
versus radius of armchair single-
walled carbon nanotube.
Fig. 6. Shear modulus G
z versus radius of armchair single-walled
carbon nanotube.
 Y. Jin, F.G. Yuan / Composites Science and Technology 63 (2003) 1507–1515 1513

The above values also show that the two approaches

Table 4
yield similar prediction of moduli, with the energy Elastic moduli of single-walled carbon nanotubes
approach giving an average value that is 9% larger in
comparison with that obtained using the force (n,n) Ez E
C33 C23 G
z vz
v
z
approach. Figs. 5 and 6 show the Poisson’s ratios v
z, vz
Energy approach
and shear modulus G
z as a function of carbon nano- (6,6) 1.324 1.376 1.428 0.551
tube radii, respectively. From Fig. 5, the average values (7,7) 1.336 1.370 1.429 0.545
of Poisson’s ratios are obtained as z
=0.261 and (8,8) 1.339 1.365 1.429 0.544
(9,9) 1.335 1.359 1.428 0.544
v
z=0.259. Utilizing the relationship for the shear
(10,10) 1.338 1.355 1.428 0.550
modulus in a transversely isotropic material, (11,11) 1.338 1.354 1.428 0.548
Ez
G
z ¼ 2ð1þv
z Þ
, a comparison between the direct numerical (12,12) 1.336 1.352 1.427 0.547
results for G
z and the values derived from the elastic (13,13) 1.354 1.350 1.427 0.547
(14,14) 1.348 1.349 1.426 0.544
(15,15) 1.350 1.346 1.426 0.543
(16,16) 1.366 1.345 1.425 0.547
(17,17) 1.350 1.344 1.424 0.548
(18,18) 1.357 1.343 1.424 0.553
(19,19) 1.360 1.342 1.424 0.548
(20,20) 1.370 1.342 1.423 0.545

Average 1.347 1.353 1.426 0.547

0.013
0.010
0.002
0.003

Force approach
(6,6) 1.217 1.245 1.432 0.254 0.483
(7,7) 1.227 1.240 1.432 0.251 0.487
(8,8) 1.232 1.239 1.432 0.249 0.489
(9,9) 1.235 1.241 1.432 0.247 0.492
(10,10) 1.235 1.241 1.431 0.246 0.493
(11,11) 1.236 1.244 1.431 0.245 0.494
(12,12) 1.238 1.241 1.430 0.244 0.493
Fig. 7. C23 versus radius of armchair single-walled carbon nanotube (13,13) 1.240 1.245 1.430 0.243 0.494
using force approach. (14,14) 1.239 1.241 1.429 0.243 0.494
(15,15) 1.238 1.244 1.427 0.242 0.495
(16,16) 1.241 1.243 1.428 0.242 0.495
(17,17) 1.241 1.240 1.428 0.242 0.495
(18,18) 1.241 1.243 1.428 0.241 0.492
(19.19) 1.241 1.245 1.427 0.241 0.495
(20,20) 1.243 1.243 1.427 0.241 0.495

Average 1.236 1.242 1.430 0.245 0.492

0.007
0.002
0.002
0.004
0.004

Poisson’s ratios
(6,6) 0.257 0.267
(7,7) 0.260 0.264
(8,8) 0.265 0.267
(9,9) 0.267 0.265
(10,10) 0.255 0.262
(11,11) 0.258 0.255
(12,12) 0.260 0.262
(13,13) 0.261 0.253
Fig. 8. C33 versus radius of armchair single-walled carbon nanotube. (14,14) 0.258 0.263
(15,15) 0262 0.252
(16,16) 0.262 0.255
(17,17) 0.261 0.263
Table 3 (18,18) 0.262 0.255
Comparison between the numerical result and the theoretical result (19,19) 0.263 0.248
derived from G
z=Ez/[2(l+
z)] (20,20) 0.266 0.253
Energy approach Force approach
Average 0.261 0.259
Numerical result of G
z (TPa) 0.547 0.492
0.003
0.006
Theoretical result of G
z (TPa) 0.536 0.491
Relative error 2.0% 0.2% The elastic constants are in the units of TPa. C23 is obtained from the
force approach. z-direction is the axis direction of the nanotube.
1514 Y. Jin, F.G. Yuan / Composites Science and Technology 63 (2003) 1507–1515
relation using Ez and v
z is shown in Table 3. The com-
parison shows a close agreement and yields further
confirmation of the transverse isotropy of the nanotube.
In Fig. 6, the rotational shear modulus G
z is predicted
from the two approaches. Again, the modulus is shown
to be relatively insensitive to the radius of the nanotube,
although the force approach does predict a slight
increase of the modulus which reaches a plateau as the
value of n becomes larger. The prediction of average
rotational shear modulus G
z using energy approach
gives a value that is 11% greater than that obtained
using the force approach. The average value obtained
using force approach, which is 0.492 TPa, is close to the
prediction by Lu, which is 0.455 TPa in average [16].
Figs. 7 and 8 depict the predictions of the C23 and C33
elastic coefficients versus nanotubes radii. The average
value of C33 is 1.426 TPa with standard deviation 0.14%
using the energy approach. Using the force approach,
C33, demonstrated an average value of 1.430 TPa with a
standard deviation 0.14%. All elastic moduli predicted
using the force and energy approaches are listed in
Table 4.
6. Summary
The elastic moduli of armchair SWNTs using MD
simulations have been calculated. Since single-walled
nanotubes have a single carbon atom in the thickness
direction, the continuum engineering constants that are
related to the radial direction, Er, vzr, and Gr
(or Grz),
are dependent on the assumed cross-sectional area
associated with the nanotube and are yet to be clearly
defined. It has been shown from simulations using both
a force and energy approach that the overall elastic
constants of SWNTs are insensitive to the nanotube
morphology such as nanotube radii ranging from 0.407
to 1.357 nm. Thus the effect of curvature on the elastic
constants can be neglected. In general, the energy
approach predicts larger values of modulus than those
obtained using the force approach. The only exception
to this is in the prediction of C33. In addition, the force
approach is expected to provide a more accurate pre-
diction of moduli because the energy approach requires
an interpolating equation to be generated for several
total potential energy values followed by differentiation
to obtain elastic moduli. Furthermore, the force
approach can predict the nonlinear stress–strain beha-
vior without assuming that the total potential energy in
a quadratic form described in Eq. (8). The assumption
of transversely isotropic properties on the cylinder sur-
face of the single-walled nanotube is confirmed by
numerical calculations. The values of the in-plane
Young’s modulus, rotational shear modulus, and in-
plane Poisson’s ratio are comparable to existing theo-
retical and experimental results.
Acknowledgements
The research is supported by the NASA Langley
Research Center. Valuable suggestions by Mr. E. Sae-
ther are gratefully acknowledged.
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